# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_oleve7
#TrackingRef 'web_deposit_cif_file_0_ThierryOllevier_1327367345.OLEVE7.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H46 Fe N2 O5, 2(Br)'
_chemical_formula_sum            'C28 H46 Br2 Fe N2 O5'
_chemical_formula_weight         706.34
_chemical_compound_source        'Synthesized by the authors. See text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3121
_symmetry_space_group_name_hall  'P 31 2"'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   11.1187(13)
_cell_length_b                   11.1187(13)
_cell_length_c                   22.218(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2378.8(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    150
_cell_measurement_reflns_used    1904
_cell_measurement_theta_min      4.99
_cell_measurement_theta_max      46.75

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092
_exptl_absorpt_coefficient_mu    7.064
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.5595
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equiped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over three different parts of the reciprocal space
(99 frames total).
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            39451
_diffrn_reflns_av_R_equivalents  0.130
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.59
_diffrn_reflns_theta_max         69.48
_reflns_number_total             3000
_reflns_number_gt                1966
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0068P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), 1262 Friedel Pairs'
_chemical_absolute_configuration rmad
_refine_ls_abs_structure_Flack   0.042(10)
_refine_ls_number_reflns         3000
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.22234(6) 0.45935(7) 0.07261(3) 0.04292(16) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.65266(10) 0.1667 0.0284(3) Uani 1 2 d S . .
O1 O 0.0685(4) 0.6315(4) 0.07602(13) 0.0327(8) Uani 1 1 d . . .
H1 H 0.130(8) 0.577(7) 0.072(3) 0.13(2) Uiso 1 1 d . . .
O10 O 0.0000 0.4523(6) 0.1667 0.0433(17) Uani 1 2 d S . .
H10 H -0.068(6) 0.384(5) 0.178(3) 0.048(19) Uiso 1 1 d . . .
O20 O 0.2161(3) 0.7602(3) 0.19615(12) 0.0355(8) Uani 1 1 d . . .
N1 N 0.0519(4) 0.8406(4) 0.11217(17) 0.0289(11) Uani 1 1 d . . .
C1 C 0.0414(5) 0.9443(5) 0.1390(2) 0.0265(12) Uani 1 1 d . . .
C2 C 0.1109(5) 1.0778(5) 0.1165(2) 0.0316(14) Uani 1 1 d . . .
H2 H 0.1012 1.1494 0.1352 0.038 Uiso 1 1 calc R . .
C3 C 0.1947(6) 1.1059(6) 0.0666(2) 0.0374(14) Uani 1 1 d . . .
H3 H 0.2453 1.1979 0.0513 0.045 Uiso 1 1 calc R . .
C4 C 0.2049(5) 1.0010(5) 0.0390(2) 0.0343(15) Uani 1 1 d . . .
H4 H 0.2632 1.0197 0.0049 0.041 Uiso 1 1 calc R . .
C5 C 0.1287(5) 0.8668(6) 0.0617(2) 0.0328(13) Uani 1 1 d . . .
C6 C 0.1259(5) 0.7430(5) 0.0328(2) 0.0330(13) Uani 1 1 d . . .
H6 H 0.2232 0.7667 0.0232 0.040 Uiso 1 1 calc R . .
C7 C 0.0362(6) 0.6915(6) -0.0262(2) 0.0435(14) Uani 1 1 d . . .
C8 C 0.1111(7) 0.7999(6) -0.0766(2) 0.068(2) Uani 1 1 d . . .
H8A H 0.1023 0.8819 -0.0690 0.101 Uiso 1 1 calc R . .
H8B H 0.0689 0.7593 -0.1156 0.101 Uiso 1 1 calc R . .
H8C H 0.2096 0.8269 -0.0772 0.101 Uiso 1 1 calc R . .
C9 C 0.0244(6) 0.5553(6) -0.0448(2) 0.0569(19) Uani 1 1 d . . .
H9A H 0.1175 0.5675 -0.0494 0.085 Uiso 1 1 calc R . .
H9B H -0.0254 0.5251 -0.0832 0.085 Uiso 1 1 calc R . .
H9C H -0.0267 0.4850 -0.0139 0.085 Uiso 1 1 calc R . .
C10 C -0.1105(5) 0.6712(6) -0.0165(3) 0.061(2) Uani 1 1 d . . .
H10A H -0.1542 0.6103 0.0183 0.092 Uiso 1 1 calc R . .
H10B H -0.1671 0.6290 -0.0524 0.092 Uiso 1 1 calc R . .
H10C H -0.1032 0.7615 -0.0090 0.092 Uiso 1 1 calc R . .
C21 C 0.2945(6) 0.6943(6) 0.2139(3) 0.0464(16) Uani 1 1 d . . .
H21A H 0.2887 0.6280 0.1828 0.056 Uiso 1 1 calc R . .
H21B H 0.2594 0.6440 0.2525 0.056 Uiso 1 1 calc R . .
C22 C 0.4423(6) 0.8126(7) 0.2207(3) 0.067(2) Uani 1 1 d . . .
H22A H 0.4930 0.8339 0.1820 0.081 Uiso 1 1 calc R . .
H22B H 0.4934 0.7909 0.2513 0.081 Uiso 1 1 calc R . .
C23 C 0.4225(7) 0.9322(7) 0.2410(3) 0.070(2) Uani 1 1 d . . .
H23A H 0.4020 0.9267 0.2846 0.084 Uiso 1 1 calc R . .
H23B H 0.5054 1.0232 0.2319 0.084 Uiso 1 1 calc R . .
C24 C 0.3002(6) 0.9092(5) 0.2040(3) 0.0486(16) Uani 1 1 d . . .
H24A H 0.2469 0.9459 0.2250 0.058 Uiso 1 1 calc R . .
H24B H 0.3310 0.9561 0.1645 0.058 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0417(4) 0.0493(4) 0.0472(3) -0.0099(4) -0.0059(4) 0.0299(4)
Fe1 0.0293(7) 0.0277(5) 0.0287(6) 0.0006(3) 0.0011(6) 0.0146(3)
O1 0.045(2) 0.034(2) 0.0242(19) 0.0041(18) 0.0029(19) 0.0245(19)
O10 0.054(5) 0.037(3) 0.045(4) 0.0085(19) 0.017(4) 0.027(2)
O20 0.0276(19) 0.033(2) 0.0432(19) -0.0025(19) -0.0087(17) 0.013(2)
N1 0.027(3) 0.029(3) 0.031(3) 0.004(2) 0.000(2) 0.014(2)
C1 0.029(3) 0.020(3) 0.030(3) 0.002(3) 0.001(3) 0.012(3)
C2 0.036(3) 0.018(3) 0.038(3) -0.001(3) -0.009(3) 0.012(3)
C3 0.037(4) 0.039(4) 0.034(3) 0.010(3) 0.003(3) 0.018(3)
C4 0.041(4) 0.029(3) 0.032(3) 0.008(3) 0.004(3) 0.018(3)
C5 0.032(3) 0.035(3) 0.032(3) -0.001(3) -0.001(3) 0.018(3)
C6 0.046(3) 0.033(3) 0.027(3) 0.007(3) 0.006(3) 0.025(3)
C7 0.060(4) 0.050(4) 0.029(3) 0.000(3) -0.004(3) 0.034(3)
C8 0.126(7) 0.072(5) 0.021(3) 0.008(3) 0.007(4) 0.063(5)
C9 0.101(6) 0.052(4) 0.031(4) -0.012(3) -0.015(3) 0.049(4)
C10 0.059(4) 0.088(5) 0.056(4) -0.012(4) -0.022(4) 0.052(4)
C21 0.044(4) 0.056(4) 0.050(4) -0.008(4) -0.016(3) 0.033(4)
C22 0.035(4) 0.072(5) 0.085(5) 0.013(4) -0.021(4) 0.019(4)
C23 0.044(5) 0.047(5) 0.092(6) 0.010(4) -0.028(4) 0.003(4)
C24 0.037(4) 0.027(3) 0.066(4) 0.002(3) -0.005(4) 0.005(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O20 . . 2.182(3) Y
Fe1 O20 . 6 2.182(3) Y
Fe1 O1 . 6 2.207(3) Y
Fe1 O1 . . 2.207(3) Y
Fe1 N1 . 6 2.227(4) Y
Fe1 O10 . . 2.227(6) Y
Fe1 N1 . . 2.227(4) Y
O1 C6 . . 1.440(5) Y
O1 H1 . . 1.13(7) ?
O10 H10 . . 0.80(5) ?
O20 C21 . . 1.446(6) Y
O20 C24 . . 1.449(6) Y
N1 C5 . . 1.350(6) Y
N1 C1 . . 1.353(5) Y
C1 C2 . . 1.379(6) Y
C1 C1 . 6 1.466(9) Y
C2 C3 . . 1.381(6) Y
C2 H2 . . 0.9500 ?
C3 C4 . . 1.372(7) Y
C3 H3 . . 0.9500 ?
C4 C5 . . 1.391(7) Y
C4 H4 . . 0.9500 ?
C5 C6 . . 1.505(7) Y
C6 C7 . . 1.572(6) Y
C6 H6 . . 1.0000 ?
C7 C9 . . 1.511(7) Y
C7 C10 . . 1.546(7) Y
C7 C8 . . 1.548(7) Y
C8 H8a . . 0.9800 ?
C8 H8b . . 0.9800 ?
C8 H8c . . 0.9800 ?
C9 H9a . . 0.9800 ?
C9 H9b . . 0.9800 ?
C9 H9c . . 0.9800 ?
C10 H10a . . 0.9800 ?
C10 H10b . . 0.9800 ?
C10 H10c . . 0.9800 ?
C21 C22 . . 1.514(8) Y
C21 H21a . . 0.9900 ?
C21 H21b . . 0.9900 ?
C22 C23 . . 1.521(8) Y
C22 H22a . . 0.9900 ?
C22 H22b . . 0.9900 ?
C23 C24 . . 1.497(8) Y
C23 H23a . . 0.9900 ?
C23 H23b . . 0.9900 ?
C24 H24a . . 0.9900 ?
C24 H24b . . 0.9900 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O20 FE1 O20 . . 6 179.71(19) Y
O20 FE1 O1 . . 6 90.59(12) Y
O20 FE1 O1 6 . 6 89.32(12) Y
O20 FE1 O1 . . . 89.32(12) Y
O20 FE1 O1 6 . . 90.60(12) Y
O1 FE1 O1 6 . . 147.60(17) Y
O20 FE1 N1 . . 6 93.03(14) Y
O20 FE1 N1 6 . 6 87.21(13) Y
O1 FE1 N1 6 . 6 70.27(13) Y
O1 FE1 N1 . . 6 142.08(14) Y
O20 FE1 O10 . . . 89.85(10) Y
O20 FE1 O10 6 . . 89.86(10) Y
O1 FE1 O10 6 . . 73.80(8) Y
O1 FE1 O10 . . . 73.80(8) Y
N1 FE1 O10 6 . . 143.97(11) Y
O20 FE1 N1 . . . 87.21(13) Y
O20 FE1 N1 6 . . 93.03(14) Y
O1 FE1 N1 6 . . 142.08(14) Y
O1 FE1 N1 . . . 70.27(13) Y
N1 FE1 N1 6 . . 72.1(2) Y
O10 FE1 N1 . . . 143.97(11) Y
C6 O1 FE1 . . . 123.0(3) Y
C6 O1 H1 . . . 107(3) ?
FE1 O1 H1 . . . 117(3) ?
FE1 O10 H10 . . . 119(4) ?
C21 O20 C24 . . . 109.8(4) Y
C21 O20 FE1 . . . 125.6(3) Y
C24 O20 FE1 . . . 124.6(3) Y
C5 N1 C1 . . . 119.8(4) Y
C5 N1 FE1 . . . 119.5(3) Y
C1 N1 FE1 . . . 117.9(3) Y
N1 C1 C2 . . . 121.1(4) Y
N1 C1 C1 . . 6 114.2(3) Y
C2 C1 C1 . . 6 124.6(3) Y
C1 C2 C3 . . . 119.1(5) Y
C1 C2 H2 . . . 120.5 ?
C3 C2 H2 . . . 120.5 ?
C4 C3 C2 . . . 120.0(5) Y
C4 C3 H3 . . . 120.0 ?
C2 C3 H3 . . . 120.0 ?
C3 C4 C5 . . . 119.0(5) Y
C3 C4 H4 . . . 120.5 ?
C5 C4 H4 . . . 120.5 ?
N1 C5 C4 . . . 120.9(4) Y
N1 C5 C6 . . . 115.8(5) Y
C4 C5 C6 . . . 123.3(5) Y
O1 C6 C5 . . . 107.5(4) Y
O1 C6 C7 . . . 108.4(4) Y
C5 C6 C7 . . . 114.1(4) Y
O1 C6 H6 . . . 108.9 ?
C5 C6 H6 . . . 108.9 ?
C7 C6 H6 . . . 108.9 ?
C9 C7 C10 . . . 109.6(5) Y
C9 C7 C8 . . . 109.0(4) Y
C10 C7 C8 . . . 109.5(4) Y
C9 C7 C6 . . . 108.3(4) Y
C10 C7 C6 . . . 111.6(4) Y
C8 C7 C6 . . . 108.9(5) Y
C7 C8 H8A . . . 109.5 ?
C7 C8 H8B . . . 109.5 ?
H8A C8 H8B . . . 109.5 ?
C7 C8 H8C . . . 109.5 ?
H8A C8 H8C . . . 109.5 ?
H8B C8 H8C . . . 109.5 ?
C7 C9 H9A . . . 109.5 ?
C7 C9 H9B . . . 109.5 ?
H9A C9 H9B . . . 109.5 ?
C7 C9 H9C . . . 109.5 ?
H9A C9 H9C . . . 109.5 ?
H9B C9 H9C . . . 109.5 ?
C7 C10 H10A . . . 109.5 ?
C7 C10 H10B . . . 109.5 ?
H10A C10 H10B . . . 109.5 ?
C7 C10 H10C . . . 109.5 ?
H10A C10 H10C . . . 109.5 ?
H10B C10 H10C . . . 109.5 ?
O20 C21 C22 . . . 104.7(5) Y
O20 C21 H21A . . . 110.8 ?
C22 C21 H21A . . . 110.8 ?
O20 C21 H21B . . . 110.8 ?
C22 C21 H21B . . . 110.8 ?
H21A C21 H21B . . . 108.9 ?
C21 C22 C23 . . . 102.7(5) Y
C21 C22 H22A . . . 111.2 ?
C23 C22 H22A . . . 111.2 ?
C21 C22 H22B . . . 111.2 ?
C23 C22 H22B . . . 111.2 ?
H22A C22 H22B . . . 109.1 ?
C24 C23 C22 . . . 101.8(5) Y
C24 C23 H23A . . . 111.4 ?
C22 C23 H23A . . . 111.4 ?
C24 C23 H23B . . . 111.4 ?
C22 C23 H23B . . . 111.4 ?
H23A C23 H23B . . . 109.3 ?
O20 C24 C23 . . . 105.9(5) Y
O20 C24 H24A . . . 110.6 ?
C23 C24 H24A . . . 110.6 ?
O20 C24 H24B . . . 110.6 ?
C23 C24 H24B . . . 110.6 ?
H24A C24 H24B . . . 108.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O20 FE1 O1 C6 . . . . -79.1(3) Y
O20 FE1 O1 C6 6 . . . 101.1(3) Y
O1 FE1 O1 C6 6 . . . -169.2(3) Y
N1 FE1 O1 C6 6 . . . 14.9(4) Y
O10 FE1 O1 C6 . . . . -169.2(3) Y
N1 FE1 O1 C6 . . . . 8.1(3) Y
O1 FE1 O20 C21 6 . . . 66.5(4) Y
O1 FE1 O20 C21 . . . . -81.1(4) Y
N1 FE1 O20 C21 6 . . . 136.7(4) Y
O10 FE1 O20 C21 . . . . -7.3(4) Y
N1 FE1 O20 C21 . . . . -151.4(4) Y
O1 FE1 O20 C24 6 . . . -109.9(4) Y
O1 FE1 O20 C24 . . . . 102.5(4) Y
N1 FE1 O20 C24 6 . . . -39.6(4) Y
O10 FE1 O20 C24 . . . . 176.3(4) Y
N1 FE1 O20 C24 . . . . 32.2(4) Y
O20 FE1 N1 C5 . . . . 73.3(3) Y
O20 FE1 N1 C5 6 . . . -106.5(3) Y
O1 FE1 N1 C5 6 . . . 160.7(3) Y
O1 FE1 N1 C5 . . . . -17.0(3) Y
N1 FE1 N1 C5 6 . . . 167.4(4) Y
O10 FE1 N1 C5 . . . . -12.6(4) Y
O20 FE1 N1 C1 . . . . -87.7(4) Y
O20 FE1 N1 C1 6 . . . 92.5(4) Y
O1 FE1 N1 C1 6 . . . -0.3(5) Y
O1 FE1 N1 C1 . . . . -177.9(4) Y
N1 FE1 N1 C1 6 . . . 6.4(3) Y
O10 FE1 N1 C1 . . . . -173.6(3) Y
C5 N1 C1 C2 . . . . -1.6(7) Y
FE1 N1 C1 C2 . . . . 159.3(4) Y
C5 N1 C1 C1 . . . 6 -178.2(5) Y
FE1 N1 C1 C1 . . . 6 -17.3(7) Y
N1 C1 C2 C3 . . . . -1.4(7) Y
C1 C1 C2 C3 6 . . . 174.8(6) Y
C1 C2 C3 C4 . . . . 1.8(7) Y
C2 C3 C4 C5 . . . . 0.7(8) Y
C1 N1 C5 C4 . . . . 4.3(7) Y
FE1 N1 C5 C4 . . . . -156.3(4) Y
C1 N1 C5 C6 . . . . -175.9(4) Y
FE1 N1 C5 C6 . . . . 23.5(5) Y
C3 C4 C5 N1 . . . . -3.8(7) Y
C3 C4 C5 C6 . . . . 176.4(5) Y
FE1 O1 C6 C5 . . . . 0.3(5) Y
FE1 O1 C6 C7 . . . . -123.4(3) Y
N1 C5 C6 O1 . . . . -14.8(6) Y
C4 C5 C6 O1 . . . . 165.1(4) Y
N1 C5 C6 C7 . . . . 105.4(5) Y
C4 C5 C6 C7 . . . . -74.7(6) Y
O1 C6 C7 C9 . . . . -51.7(5) Y
C5 C6 C7 C9 . . . . -171.4(5) Y
O1 C6 C7 C10 . . . . 69.0(5) Y
C5 C6 C7 C10 . . . . -50.7(6) Y
O1 C6 C7 C8 . . . . -170.1(4) Y
C5 C6 C7 C8 . . . . 70.2(5) Y
C24 O20 C21 C22 . . . . -11.7(6) Y
FE1 O20 C21 C22 . . . . 171.5(4) Y
O20 C21 C22 C23 . . . . 31.3(7) Y
C21 C22 C23 C24 . . . . -38.5(7) Y
C21 O20 C24 C23 . . . . -13.1(6) Y
FE1 O20 C24 C23 . . . . 163.8(4) Y
C22 C23 C24 O20 . . . . 32.0(7) Y

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 BR1 1.13(7) 2.02(7) 3.142(3) 173(6) .
O10 H10 BR1 0.80(5) 2.48(5) 3.208(2) 151(6) 6



_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        69.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.075

#=== END OF THE CIF FILE


_database_code_depnum_ccdc_archive 'CCDC 864123'